PubChemLite - Eutypellazine d (C20H24N2O5S2)

Structural Information

Molecular Formula

SMILES

CS[C@@]12C[C@@H]3[C@H](N1C(=O)[C@@]4(CC5=CC=C[C@@H]([C@H]5N4C2=O)O)SC)[C@H](CCC3=O)O

InChI

InChI=1S/C20H24N2O5S2/c1-28-19-8-10-4-3-5-13(24)15(10)21(19)18(27)20(29-2)9-11-12(23)6-7-14(25)16(11)22(20)17(19)26/h3-5,11,13-16,24-25H,6-9H2,1-2H3/t11-,13-,14-,15-,16-,19+,20+/m0/s1

InChIKey

APJIJTFDZHHCTG-AMWPHWPRSA-N

Compound name

(1R,4S,5S,9R,11R,14S,15S)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-16,18-diene-2,8,12-trione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	437.11995	194.2
[M+Na]+	459.10189	202.4
[M-H]-	435.10539	193.9
[M+NH4]+	454.14649	212.3
[M+K]+	475.07583	196.9
[M+H-H2O]+	419.10993	192.1
[M+HCOO]-	481.11087	191.5
[M+CH3COO]-	495.12652	201.3
[M+Na-2H]-	457.08734	193.9
[M]+	436.11212	196.8
[M]-	436.11322	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.11995

194.2

[M+Na]+

459.10189

202.4

[M-H]-

435.10539

193.9

[M+NH4]+

454.14649

212.3

[M+K]+

475.07583

196.9

[M+H-H2O]+

419.10993

192.1

[M+HCOO]-

481.11087

191.5

[M+CH3COO]-

495.12652

201.3

[M+Na-2H]-

457.08734

193.9

[M]+

436.11212

196.8

[M]-

436.11322

196.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Eutypellazine d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe